Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics

Engineering & Materials Science

• Protons 73%
• Hydrates 68%
• Acids 55%
• Proton transfer 44%
• Defect structures 38%
• Hydrogen bonds 33%
• Defects 33%
• Water 33%
• Crystals 24%
• Solvation 19%
• Chain length 17%
• Positive ions 15%
• Hydrogen fuels 15%
• Free energy 14%
• Graph theory 13%
• Distribution functions 12%
• Molecules 11%
• Fuel cells 10%
• Membranes 10%
• Computer simulation 6%

Chemical Compounds

• Triflic Acid 83%
• Hydrate 57%
• Molecular Dynamics 45%
• Proton 39%
• Sulfonate 33%
• Crystal Defect 28%
• Proton Transfer 22%
• Correlation Function 16%
• Radial Distribution Function 15%
• Radius of Gyration 14%
• Acid 12%
• Hydrogen 12%
• Solvation 10%
• IR Spectrum 10%
• Displacement 9%
• Gibbs Free Energy 9%
• Force 8%
• Conductivity 8%
• Hydrogen Bond 7%
• Length 7%
• Cation 7%
• Environment 6%

Physics & Astronomy

• hydrates 72%
• acids 54%
• molecular dynamics 44%
• protons 39%
• sulfonates 33%
• defects 29%
• water 24%
• hydrogen fuels 13%
• low conductivity 11%
• fuel cells 10%
• gyration 10%
• solvation 9%
• hydrogen bonds 9%
• radial distribution 9%
• crystals 8%
• cations 7%
• free energy 7%
• distribution functions 6%
• trapping 6%
• trends 6%
• membranes 6%
• rings 5%
• hydrogen 5%
• radii 5%
• profiles 4%
• molecules 4%
• simulation 3%